REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2pr8_1_A DATA FIRST_RESID 11 DATA SEQUENCE DSVTLRLMTE HDLAMLYEWL NRSHIVEWWG GEEARPTLAD VQEQYLPSVL DATA SEQUENCE AQESVTPYIA MLNGEPIGYA QSYVALGSGD GWWEEETDPG VRGIDLSLAN DATA SEQUENCE ASQLGKGLGT KLVRALVELL FNDPEVTKIQ TDPSPSNLRA IRCYEKAGFE DATA SEQUENCE RQGTVTTPDG PAVYMVQTRQ AFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.301 176.300 0.002 0.000 2.045 11 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 11 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 12 S N 1.126 116.829 115.700 0.004 0.000 2.520 12 S HA 0.577 5.049 4.470 0.004 0.000 0.324 12 S C -0.439 174.164 174.600 0.006 0.000 1.069 12 S CA -0.547 57.657 58.200 0.007 0.000 1.121 12 S CB 0.875 64.081 63.200 0.010 0.000 0.971 12 S HN 0.202 nan 8.310 nan 0.000 0.463 13 V N 5.042 124.958 119.914 0.002 0.000 2.472 13 V HA 0.881 5.004 4.120 0.004 0.000 0.290 13 V C -0.345 175.749 176.094 0.000 0.000 1.037 13 V CA 0.308 62.608 62.300 -0.001 0.000 0.908 13 V CB 1.538 33.355 31.823 -0.011 0.000 0.985 13 V HN 0.867 nan 8.190 nan 0.000 0.454 14 T N 6.119 120.674 114.554 0.001 0.000 2.853 14 T HA 0.677 5.029 4.350 0.004 0.000 0.311 14 T C -1.299 173.402 174.700 0.002 0.000 1.307 14 T CA -0.415 61.688 62.100 0.004 0.000 1.019 14 T CB 1.562 70.440 68.868 0.017 0.000 1.264 14 T HN 0.732 nan 8.240 nan 0.000 0.497 15 L N 2.135 123.354 121.223 -0.005 0.000 2.371 15 L HA 0.810 5.152 4.340 0.004 0.000 0.262 15 L C -0.247 176.659 176.870 0.059 0.000 1.006 15 L CA -0.926 53.918 54.840 0.006 0.000 0.818 15 L CB 2.211 44.210 42.059 -0.100 0.000 1.354 15 L HN 0.659 nan 8.230 nan 0.000 0.415 16 R N 1.502 122.076 120.500 0.124 0.000 2.836 16 R HA 0.687 5.029 4.340 0.004 0.000 0.269 16 R C -1.419 175.013 176.300 0.220 0.000 1.010 16 R CA -1.022 55.167 56.100 0.149 0.000 0.930 16 R CB 1.172 31.533 30.300 0.103 0.000 1.218 16 R HN 0.387 nan 8.270 nan 0.000 0.473 17 L N 2.109 123.426 121.223 0.156 0.000 2.490 17 L HA 0.129 4.471 4.340 0.004 0.000 0.274 17 L C 0.802 177.695 176.870 0.040 0.000 1.201 17 L CA 0.057 54.923 54.840 0.043 0.000 0.869 17 L CB 0.541 42.599 42.059 -0.000 0.000 1.123 17 L HN 0.572 nan 8.230 nan 0.000 0.484 18 M N 3.645 123.244 119.600 -0.001 0.000 2.233 18 M HA 0.214 4.696 4.480 0.004 0.000 0.350 18 M C 0.079 176.403 176.300 0.039 0.000 1.176 18 M CA -0.015 55.317 55.300 0.053 0.000 1.150 18 M CB 0.995 33.662 32.600 0.112 0.000 1.530 18 M HN 0.795 nan 8.290 nan 0.000 0.459 19 T N 0.265 114.850 114.554 0.052 0.000 2.888 19 T HA 0.388 4.740 4.350 0.004 0.000 0.288 19 T C 0.577 175.304 174.700 0.046 0.000 1.063 19 T CA -0.816 61.313 62.100 0.049 0.000 1.010 19 T CB 1.296 70.199 68.868 0.058 0.000 1.214 19 T HN 0.743 nan 8.240 nan 0.000 0.533 20 E N -0.469 119.758 120.200 0.046 0.000 2.153 20 E HA -0.218 4.134 4.350 0.004 0.000 0.194 20 E C 1.770 178.386 176.600 0.026 0.000 0.988 20 E CA 0.956 57.374 56.400 0.031 0.000 0.811 20 E CB -0.269 29.448 29.700 0.029 0.000 0.746 20 E HN 0.716 nan 8.360 nan 0.000 0.466 21 H N 1.210 120.265 119.070 -0.025 0.000 2.457 21 H HA -0.132 4.428 4.556 0.006 0.000 0.297 21 H C 0.859 176.150 175.328 -0.061 0.000 1.092 21 H CA 1.229 57.254 56.048 -0.038 0.000 1.309 21 H CB 0.305 30.050 29.762 -0.028 0.000 1.382 21 H HN 0.136 nan 8.280 nan 0.000 0.535 22 D N 0.602 120.886 120.400 -0.193 0.000 2.347 22 D HA -0.058 4.584 4.640 0.004 0.000 0.215 22 D C 2.390 178.516 176.300 -0.290 0.000 0.976 22 D CA 0.102 53.937 54.000 -0.275 0.000 0.884 22 D CB 0.113 40.845 40.800 -0.114 0.000 0.915 22 D HN 0.450 nan 8.370 nan 0.000 0.526 23 L N 0.835 121.938 121.223 -0.200 0.000 2.093 23 L HA -0.135 4.207 4.340 0.004 0.000 0.208 23 L C 2.601 179.363 176.870 -0.180 0.000 1.085 23 L CA 0.979 55.719 54.840 -0.166 0.000 0.755 23 L CB -0.418 41.588 42.059 -0.088 0.000 0.904 23 L HN -0.019 nan 8.230 nan 0.000 0.435 24 A N -0.016 122.684 122.820 -0.201 0.000 1.883 24 A HA -0.316 4.006 4.320 0.004 0.000 0.217 24 A C 2.359 179.846 177.584 -0.161 0.000 1.186 24 A CA 2.297 54.252 52.037 -0.137 0.000 0.624 24 A CB -0.609 18.296 19.000 -0.157 0.000 0.822 24 A HN 0.454 nan 8.150 nan 0.000 0.444 25 M N -1.119 118.248 119.600 -0.387 0.000 2.086 25 M HA -0.140 4.342 4.480 0.004 0.000 0.261 25 M C 2.062 177.830 176.300 -0.887 0.000 1.067 25 M CA 2.101 57.009 55.300 -0.653 0.000 1.116 25 M CB -0.216 31.916 32.600 -0.780 0.000 1.348 25 M HN 0.383 nan 8.290 nan 0.000 0.407 26 L N 0.150 120.965 121.223 -0.679 0.000 2.042 26 L HA -0.226 4.116 4.340 0.004 0.000 0.210 26 L C 2.317 179.041 176.870 -0.244 0.000 1.076 26 L CA 2.049 56.604 54.840 -0.475 0.000 0.749 26 L CB -1.291 40.503 42.059 -0.443 0.000 0.893 26 L HN 0.556 nan 8.230 nan 0.000 0.432 27 Y N 0.487 120.613 120.300 -0.289 0.000 2.128 27 Y HA -0.307 4.225 4.550 -0.031 0.000 0.284 27 Y C 2.520 178.350 175.900 -0.116 0.000 1.154 27 Y CA 2.199 60.194 58.100 -0.174 0.000 1.149 27 Y CB -0.483 37.887 38.460 -0.151 0.000 0.976 27 Y HN 0.443 nan 8.280 nan 0.000 0.505 28 E N 0.021 119.967 120.200 -0.423 0.000 2.058 28 E HA -0.221 4.131 4.350 0.004 0.000 0.194 28 E C 1.843 178.368 176.600 -0.126 0.000 0.997 28 E CA 2.188 58.357 56.400 -0.385 0.000 0.801 28 E CB -0.767 28.802 29.700 -0.218 0.000 0.746 28 E HN 0.582 nan 8.360 nan 0.000 0.450 29 W N 0.523 121.720 121.300 -0.172 0.000 2.381 29 W HA -0.000 4.662 4.660 0.004 0.000 0.301 29 W C 2.202 178.647 176.519 -0.124 0.000 1.205 29 W CA 0.601 57.873 57.345 -0.121 0.000 1.285 29 W CB -1.113 28.295 29.460 -0.088 0.000 1.133 29 W HN 0.172 nan 8.180 nan 0.000 0.521 30 L N 0.525 121.799 121.223 0.085 0.000 2.127 30 L HA -0.192 4.150 4.340 0.004 0.000 0.211 30 L C 1.251 178.115 176.870 -0.010 0.000 1.089 30 L CA 1.124 55.978 54.840 0.024 0.000 0.757 30 L CB -0.862 41.190 42.059 -0.012 0.000 0.899 30 L HN -0.086 nan 8.230 nan 0.000 0.434 31 N N 0.454 119.078 118.700 -0.126 0.000 2.652 31 N HA 0.048 4.790 4.740 0.004 0.000 0.259 31 N C 0.886 176.366 175.510 -0.050 0.000 1.240 31 N CA 0.299 53.268 53.050 -0.136 0.000 0.951 31 N CB 0.420 38.725 38.487 -0.304 0.000 1.281 31 N HN 0.419 nan 8.380 nan 0.000 0.507 32 R N -1.483 119.026 120.500 0.015 0.000 2.725 32 R HA 0.180 4.522 4.340 0.004 0.000 0.207 32 R C 0.988 177.304 176.300 0.026 0.000 0.924 32 R CA 0.050 56.163 56.100 0.022 0.000 1.098 32 R CB 0.285 30.605 30.300 0.034 0.000 1.602 32 R HN -0.025 nan 8.270 nan 0.000 0.615 33 S N 0.195 115.920 115.700 0.042 0.000 2.575 33 S HA 0.025 4.498 4.470 0.004 0.000 0.215 33 S C 0.045 174.672 174.600 0.045 0.000 0.966 33 S CA -0.103 58.114 58.200 0.028 0.000 0.911 33 S CB -0.110 63.109 63.200 0.032 0.000 0.780 33 S HN 0.246 nan 8.310 nan 0.000 0.514 34 H N 2.296 121.350 119.070 -0.027 0.000 3.082 34 H HA 0.239 4.812 4.556 0.028 0.000 0.275 34 H C -0.618 174.685 175.328 -0.042 0.000 1.032 34 H CA 0.139 56.168 56.048 -0.032 0.000 1.477 34 H CB -0.164 29.577 29.762 -0.035 0.000 1.520 34 H HN 0.025 nan 8.280 nan 0.000 0.521 35 I N 6.889 127.188 120.570 -0.451 0.000 2.447 35 I HA 0.125 4.298 4.170 0.004 0.000 0.287 35 I C -0.637 175.172 176.117 -0.514 0.000 1.023 35 I CA -0.781 60.298 61.300 -0.367 0.000 1.083 35 I CB 1.735 39.610 38.000 -0.209 0.000 1.245 35 I HN 0.338 nan 8.210 nan 0.000 0.434 36 V N 6.626 126.279 119.914 -0.436 0.000 2.348 36 V HA 0.267 4.389 4.120 0.004 0.000 0.270 36 V C 0.544 176.397 176.094 -0.402 0.000 1.037 36 V CA -0.742 61.330 62.300 -0.381 0.000 0.872 36 V CB 1.009 32.693 31.823 -0.233 0.000 1.002 36 V HN 0.590 nan 8.190 nan 0.000 0.464 37 E N 4.735 124.540 120.200 -0.659 0.000 2.345 37 E HA 0.057 4.409 4.350 0.004 0.000 0.259 37 E C 1.124 177.257 176.600 -0.780 0.000 1.117 37 E CA -0.449 55.369 56.400 -0.969 0.000 0.913 37 E CB 0.940 29.335 29.700 -2.175 0.000 1.057 37 E HN 0.860 nan 8.360 nan 0.000 0.432 38 W N 1.644 122.649 121.300 -0.492 0.000 2.364 38 W HA -0.190 4.473 4.660 0.005 0.000 0.281 38 W C 1.224 177.703 176.519 -0.067 0.000 1.219 38 W CA 0.944 58.178 57.345 -0.184 0.000 1.220 38 W CB -0.866 28.570 29.460 -0.040 0.000 1.127 38 W HN 0.673 nan 8.180 nan 0.000 0.556 39 W N 1.063 121.854 121.300 -0.847 0.000 2.770 39 W HA 0.477 5.140 4.660 0.006 0.000 0.256 39 W C 1.364 177.689 176.519 -0.324 0.000 1.291 39 W CA 0.158 57.032 57.345 -0.784 0.000 1.396 39 W CB -1.106 27.643 29.460 -1.185 0.000 1.114 39 W HN 0.116 nan 8.180 nan 0.000 0.637 40 G N 1.122 109.660 108.800 -0.438 0.000 2.324 40 G HA2 -0.084 3.878 3.960 0.004 0.000 0.292 40 G HA3 -0.084 3.878 3.960 0.004 0.000 0.292 40 G C 0.732 175.601 174.900 -0.051 0.000 1.079 40 G CA 0.044 45.019 45.100 -0.208 0.000 1.026 40 G HN 0.813 nan 8.290 nan 0.000 0.506 41 G N 0.465 109.265 108.800 -0.000 0.000 2.751 41 G HA2 0.503 4.465 3.960 0.004 0.000 0.142 41 G HA3 0.503 4.465 3.960 0.004 0.000 0.142 41 G C 1.315 176.220 174.900 0.008 0.000 1.783 41 G CA 1.705 46.842 45.100 0.062 0.000 1.018 41 G HN 1.632 nan 8.290 nan 0.000 0.474 42 E N -1.280 118.937 120.200 0.028 0.000 3.858 42 E HA -0.502 3.850 4.350 0.004 0.000 0.304 42 E C 1.303 177.948 176.600 0.074 0.000 1.347 42 E CA 2.464 58.893 56.400 0.048 0.000 1.913 42 E CB -1.427 28.266 29.700 -0.012 0.000 1.712 42 E HN 0.672 nan 8.360 nan 0.000 0.299 43 E N 0.237 120.477 120.200 0.066 0.000 4.153 43 E HA -0.401 3.951 4.350 0.004 0.000 0.193 43 E C 1.563 178.226 176.600 0.105 0.000 1.249 43 E CA 3.088 59.532 56.400 0.073 0.000 2.292 43 E CB -2.217 27.508 29.700 0.041 0.000 1.844 43 E HN 0.860 nan 8.360 nan 0.000 0.356 44 A N 2.292 125.156 122.820 0.074 0.000 1.953 44 A HA -0.157 4.165 4.320 0.004 0.000 0.212 44 A C 1.176 178.728 177.584 -0.053 0.000 1.250 44 A CA 3.066 55.118 52.037 0.026 0.000 0.726 44 A CB -0.354 18.661 19.000 0.025 0.000 0.837 44 A HN 0.534 nan 8.150 nan 0.000 0.481 45 R N -2.017 118.403 120.500 -0.132 0.000 1.018 45 R HA -0.081 4.262 4.340 0.004 0.000 0.429 45 R C -3.091 173.117 176.300 -0.154 0.000 1.320 45 R CA 0.312 56.165 56.100 -0.412 0.000 0.762 45 R CB -1.281 28.640 30.300 -0.633 0.000 2.713 45 R HN 0.556 nan 8.270 nan 0.000 0.517 46 P HA 0.170 nan 4.420 nan 0.000 0.278 46 P C -0.415 176.971 177.300 0.144 0.000 1.238 46 P CA -0.138 62.988 63.100 0.044 0.000 0.794 46 P CB 1.412 33.164 31.700 0.086 0.000 0.955 47 T N 1.596 116.227 114.554 0.129 0.000 2.927 47 T HA 0.188 4.540 4.350 0.004 0.000 0.281 47 T C 1.394 176.091 174.700 -0.005 0.000 0.998 47 T CA -0.696 61.469 62.100 0.107 0.000 1.019 47 T CB 0.581 69.459 68.868 0.017 0.000 1.061 47 T HN 0.315 nan 8.240 nan 0.000 0.518 48 L N 1.731 122.716 121.223 -0.398 0.000 2.012 48 L HA -0.099 4.244 4.340 0.004 0.000 0.210 48 L C 2.637 179.378 176.870 -0.215 0.000 1.073 48 L CA 2.040 56.535 54.840 -0.575 0.000 0.748 48 L CB -0.802 40.816 42.059 -0.736 0.000 0.891 48 L HN 0.859 nan 8.230 nan 0.000 0.431 49 A N -0.398 122.330 122.820 -0.153 0.000 1.978 49 A HA -0.265 4.057 4.320 0.004 0.000 0.220 49 A C 1.805 179.369 177.584 -0.032 0.000 1.170 49 A CA 2.045 54.035 52.037 -0.078 0.000 0.636 49 A CB -0.557 18.404 19.000 -0.065 0.000 0.810 49 A HN 0.500 nan 8.150 nan 0.000 0.448 50 D N -0.305 120.089 120.400 -0.010 0.000 2.097 50 D HA -0.091 4.551 4.640 0.004 0.000 0.197 50 D C 2.141 178.480 176.300 0.065 0.000 0.984 50 D CA 1.482 55.498 54.000 0.026 0.000 0.826 50 D CB -0.490 40.337 40.800 0.045 0.000 0.973 50 D HN 0.236 nan 8.370 nan 0.000 0.460 51 V N 1.093 121.063 119.914 0.092 0.000 2.261 51 V HA -0.275 3.847 4.120 0.004 0.000 0.246 51 V C 2.521 178.702 176.094 0.144 0.000 1.047 51 V CA 1.683 64.085 62.300 0.169 0.000 1.015 51 V CB -0.651 31.232 31.823 0.101 0.000 0.642 51 V HN 0.184 nan 8.190 nan 0.000 0.446 52 Q N -0.391 119.432 119.800 0.038 0.000 2.112 52 Q HA -0.295 4.047 4.340 0.004 0.000 0.206 52 Q C 2.367 178.383 176.000 0.028 0.000 0.987 52 Q CA 2.141 57.956 55.803 0.020 0.000 0.858 52 Q CB -0.219 28.503 28.738 -0.026 0.000 0.905 52 Q HN 0.704 nan 8.270 nan 0.000 0.420 53 E N 0.183 120.391 120.200 0.013 0.000 2.152 53 E HA -0.181 4.171 4.350 0.004 0.000 0.192 53 E C 1.820 178.399 176.600 -0.034 0.000 0.983 53 E CA 0.792 57.187 56.400 -0.009 0.000 0.818 53 E CB 0.235 29.926 29.700 -0.014 0.000 0.758 53 E HN 0.409 nan 8.360 nan 0.000 0.467 54 Q N -1.291 118.483 119.800 -0.043 0.000 2.259 54 Q HA -0.038 4.304 4.340 0.004 0.000 0.201 54 Q C 0.848 176.650 176.000 -0.330 0.000 0.938 54 Q CA 0.722 56.397 55.803 -0.213 0.000 0.872 54 Q CB 0.346 28.895 28.738 -0.316 0.000 0.971 54 Q HN 0.342 nan 8.270 nan 0.000 0.494 55 Y N -0.185 120.091 120.300 -0.041 0.000 2.467 55 Y HA 0.178 4.725 4.550 -0.005 0.000 0.250 55 Y C 0.173 176.069 175.900 -0.007 0.000 1.155 55 Y CA -0.775 57.304 58.100 -0.035 0.000 1.249 55 Y CB 0.599 38.996 38.460 -0.104 0.000 1.146 55 Y HN 0.058 nan 8.280 nan 0.000 0.524 56 L N 3.198 124.480 121.223 0.099 0.000 2.667 56 L HA -0.017 4.325 4.340 0.004 0.000 0.278 56 L C -1.641 175.262 176.870 0.056 0.000 1.217 56 L CA -0.924 53.952 54.840 0.059 0.000 0.935 56 L CB 0.672 42.746 42.059 0.024 0.000 1.193 56 L HN -0.054 nan 8.230 nan 0.000 0.493 57 P HA -0.187 nan 4.420 nan 0.000 0.216 57 P C 1.516 178.827 177.300 0.019 0.000 1.157 57 P CA 1.818 64.941 63.100 0.039 0.000 0.880 57 P CB 0.202 31.917 31.700 0.026 0.000 0.791 58 S N -0.666 115.042 115.700 0.013 0.000 2.383 58 S HA -0.148 4.324 4.470 0.004 0.000 0.229 58 S C 1.933 176.534 174.600 0.003 0.000 1.030 58 S CA 1.649 59.853 58.200 0.006 0.000 1.002 58 S CB -1.354 61.849 63.200 0.004 0.000 0.829 58 S HN 0.134 nan 8.310 nan 0.000 0.467 59 V N 0.156 120.070 119.914 0.001 0.000 2.453 59 V HA -0.014 4.108 4.120 0.004 0.000 0.247 59 V C 1.909 177.995 176.094 -0.013 0.000 1.048 59 V CA 1.323 63.616 62.300 -0.011 0.000 1.049 59 V CB -0.987 30.821 31.823 -0.025 0.000 0.672 59 V HN 0.418 nan 8.190 nan 0.000 0.457 60 L N 0.735 121.956 121.223 -0.003 0.000 2.141 60 L HA -0.011 4.332 4.340 0.004 0.000 0.209 60 L C 3.056 179.931 176.870 0.008 0.000 1.094 60 L CA 1.434 56.276 54.840 0.003 0.000 0.763 60 L CB -0.890 41.190 42.059 0.035 0.000 0.908 60 L HN 0.435 nan 8.230 nan 0.000 0.437 61 A N -0.370 122.454 122.820 0.006 0.000 1.940 61 A HA -0.262 4.060 4.320 0.004 0.000 0.219 61 A C 2.208 179.798 177.584 0.010 0.000 1.176 61 A CA 1.529 53.569 52.037 0.006 0.000 0.631 61 A CB -0.449 18.553 19.000 0.002 0.000 0.814 61 A HN 0.477 nan 8.150 nan 0.000 0.446 62 Q N -0.940 118.864 119.800 0.007 0.000 2.226 62 Q HA -0.136 4.206 4.340 0.004 0.000 0.204 62 Q C 0.962 176.970 176.000 0.014 0.000 0.975 62 Q CA 1.199 57.007 55.803 0.008 0.000 0.866 62 Q CB -0.000 28.739 28.738 0.002 0.000 0.915 62 Q HN 0.585 nan 8.270 nan 0.000 0.440 63 E N -0.444 119.764 120.200 0.014 0.000 2.476 63 E HA 0.094 4.446 4.350 0.004 0.000 0.196 63 E C -0.109 176.518 176.600 0.045 0.000 1.029 63 E CA -0.045 56.368 56.400 0.021 0.000 0.896 63 E CB 0.861 30.560 29.700 -0.003 0.000 1.012 63 E HN 0.078 nan 8.360 nan 0.000 0.475 64 S N -0.244 115.483 115.700 0.044 0.000 3.749 64 S HA -0.126 4.346 4.470 0.004 0.000 0.348 64 S C 0.068 174.717 174.600 0.081 0.000 1.045 64 S CA 0.474 58.708 58.200 0.057 0.000 1.051 64 S CB -1.655 61.588 63.200 0.071 0.000 0.898 64 S HN 0.081 nan 8.310 nan 0.000 0.472 65 V N 1.245 121.197 119.914 0.062 0.000 2.513 65 V HA 0.604 4.726 4.120 0.004 0.000 0.299 65 V C 0.530 176.635 176.094 0.018 0.000 1.035 65 V CA -0.440 61.908 62.300 0.079 0.000 0.889 65 V CB 2.156 34.028 31.823 0.081 0.000 0.988 65 V HN 0.409 nan 8.190 nan 0.000 0.440 66 T N 7.211 121.750 114.554 -0.026 0.000 2.779 66 T HA 0.502 4.855 4.350 0.004 0.000 0.280 66 T C -2.771 171.699 174.700 -0.384 0.000 0.987 66 T CA -1.195 60.780 62.100 -0.209 0.000 0.966 66 T CB 1.972 70.680 68.868 -0.268 0.000 0.933 66 T HN 0.488 nan 8.240 nan 0.000 0.442 67 P HA 0.536 nan 4.420 nan 0.000 0.292 67 P C -1.592 175.352 177.300 -0.594 0.000 1.283 67 P CA -0.669 62.232 63.100 -0.331 0.000 0.835 67 P CB 0.890 32.644 31.700 0.089 0.000 1.017 68 Y N 0.934 121.060 120.300 -0.290 0.000 2.576 68 Y HA 0.490 5.042 4.550 0.004 0.000 0.346 68 Y C 0.261 176.071 175.900 -0.149 0.000 1.018 68 Y CA -1.157 56.842 58.100 -0.168 0.000 1.050 68 Y CB 1.699 40.072 38.460 -0.146 0.000 1.280 68 Y HN 0.123 nan 8.280 nan 0.000 0.474 69 I N 2.223 122.895 120.570 0.171 0.000 2.362 69 I HA 0.488 4.660 4.170 0.004 0.000 0.289 69 I C -0.019 176.189 176.117 0.152 0.000 0.994 69 I CA -0.898 60.522 61.300 0.199 0.000 1.158 69 I CB 0.941 39.068 38.000 0.212 0.000 1.315 69 I HN 0.741 nan 8.210 nan 0.000 0.451 70 A N 8.191 131.084 122.820 0.123 0.000 2.331 70 A HA 0.798 5.120 4.320 0.004 0.000 0.283 70 A C -0.198 177.429 177.584 0.072 0.000 1.142 70 A CA -0.373 51.697 52.037 0.056 0.000 0.812 70 A CB 0.663 19.665 19.000 0.003 0.000 1.074 70 A HN 0.749 nan 8.150 nan 0.000 0.497 71 M N 1.957 121.587 119.600 0.050 0.000 2.393 71 M HA 0.405 4.887 4.480 0.004 0.000 0.299 71 M C -1.301 175.016 176.300 0.028 0.000 1.103 71 M CA -0.598 54.737 55.300 0.057 0.000 0.910 71 M CB 2.168 34.810 32.600 0.070 0.000 1.659 71 M HN 0.582 nan 8.290 nan 0.000 0.445 72 L N 4.982 126.219 121.223 0.024 0.000 2.294 72 L HA 0.516 4.858 4.340 0.004 0.000 0.283 72 L C -0.389 176.493 176.870 0.021 0.000 1.015 72 L CA 0.269 55.116 54.840 0.012 0.000 0.831 72 L CB 0.604 42.661 42.059 -0.004 0.000 1.217 72 L HN 0.788 nan 8.230 nan 0.000 0.420 73 N N 4.244 122.956 118.700 0.019 0.000 2.738 73 N HA -0.208 4.534 4.740 0.004 0.000 0.249 73 N C 0.977 176.505 175.510 0.030 0.000 1.047 73 N CA 1.202 54.265 53.050 0.021 0.000 0.707 73 N CB -1.410 37.087 38.487 0.017 0.000 0.937 73 N HN 1.221 nan 8.380 nan 0.000 0.545 74 G N -0.591 108.230 108.800 0.036 0.000 2.212 74 G HA2 -0.377 3.586 3.960 0.004 0.000 0.266 74 G HA3 -0.377 3.586 3.960 0.004 0.000 0.266 74 G C -0.165 174.772 174.900 0.061 0.000 0.978 74 G CA 0.765 45.893 45.100 0.046 0.000 0.632 74 G HN 0.694 nan 8.290 nan 0.000 0.537 75 E N 1.988 122.225 120.200 0.062 0.000 2.167 75 E HA 0.430 4.782 4.350 0.004 0.000 0.284 75 E C -2.293 174.376 176.600 0.116 0.000 1.016 75 E CA -2.411 54.040 56.400 0.085 0.000 0.817 75 E CB 1.328 31.070 29.700 0.070 0.000 1.080 75 E HN 0.165 nan 8.360 nan 0.000 0.397 76 P HA 0.001 nan 4.420 nan 0.000 0.267 76 P C 0.043 177.521 177.300 0.296 0.000 1.209 76 P CA 0.248 63.516 63.100 0.279 0.000 0.763 76 P CB 0.452 32.370 31.700 0.363 0.000 0.816 77 I N 0.887 121.504 120.570 0.077 0.000 4.323 77 I HA 0.531 4.703 4.170 0.004 0.000 0.328 77 I C 0.800 176.492 176.117 -0.709 0.000 1.310 77 I CA -0.084 61.076 61.300 -0.233 0.000 1.186 77 I CB 0.101 38.014 38.000 -0.146 0.000 1.130 77 I HN 0.374 nan 8.210 nan 0.000 0.411 78 G N -0.413 108.098 108.800 -0.483 0.000 2.600 78 G HA2 0.477 4.439 3.960 0.004 0.000 0.293 78 G HA3 0.477 4.439 3.960 0.004 0.000 0.293 78 G C -2.397 172.606 174.900 0.171 0.000 1.408 78 G CA -0.673 44.151 45.100 -0.459 0.000 0.782 78 G HN 0.035 nan 8.290 nan 0.000 0.482 79 Y N 0.321 120.697 120.300 0.126 0.000 2.393 79 Y HA 0.750 5.307 4.550 0.012 0.000 0.341 79 Y C -0.050 175.943 175.900 0.156 0.000 0.988 79 Y CA -0.324 57.910 58.100 0.223 0.000 1.078 79 Y CB 1.850 40.445 38.460 0.225 0.000 1.203 79 Y HN 0.925 nan 8.280 nan 0.000 0.453 80 A N 5.032 127.601 122.820 -0.418 0.000 2.515 80 A HA 0.768 5.090 4.320 0.004 0.000 0.296 80 A C -1.640 175.733 177.584 -0.351 0.000 1.094 80 A CA -0.867 51.041 52.037 -0.215 0.000 0.718 80 A CB 2.013 20.983 19.000 -0.051 0.000 1.307 80 A HN 0.774 nan 8.150 nan 0.000 0.408 81 Q N 0.139 119.941 119.800 0.004 0.000 2.359 81 Q HA 0.597 4.940 4.340 0.004 0.000 0.274 81 Q C -0.787 175.353 176.000 0.232 0.000 1.074 81 Q CA -0.664 55.218 55.803 0.132 0.000 0.810 81 Q CB 2.518 31.390 28.738 0.224 0.000 1.342 81 Q HN 0.944 nan 8.270 nan 0.000 0.427 82 S N 0.792 116.657 115.700 0.276 0.000 2.621 82 S HA 0.834 5.306 4.470 0.004 0.000 0.302 82 S C -1.081 173.596 174.600 0.127 0.000 1.093 82 S CA -0.556 57.710 58.200 0.109 0.000 1.017 82 S CB 0.937 64.197 63.200 0.099 0.000 1.077 82 S HN 0.582 nan 8.310 nan 0.000 0.517 83 Y N -1.876 118.424 120.300 -0.000 0.000 2.571 83 Y HA 0.705 5.257 4.550 0.004 0.000 0.341 83 Y C -1.172 174.716 175.900 -0.020 0.000 1.076 83 Y CA -1.724 56.374 58.100 -0.004 0.000 1.029 83 Y CB 0.519 38.981 38.460 0.002 0.000 1.308 83 Y HN 0.454 nan 8.280 nan 0.000 0.461 84 V N 3.254 123.242 119.914 0.123 0.000 2.446 84 V HA 0.262 4.384 4.120 0.004 0.000 0.276 84 V C 1.192 177.418 176.094 0.220 0.000 1.030 84 V CA 0.639 62.983 62.300 0.074 0.000 1.033 84 V CB 0.176 32.045 31.823 0.077 0.000 0.993 84 V HN 1.134 nan 8.190 nan 0.000 0.477 85 A N 5.524 128.414 122.820 0.116 0.000 1.858 85 A HA -0.064 4.258 4.320 0.004 0.000 0.216 85 A C 1.195 178.969 177.584 0.317 0.000 1.190 85 A CA 0.990 53.173 52.037 0.243 0.000 0.617 85 A CB -0.296 18.680 19.000 -0.040 0.000 0.827 85 A HN 0.705 nan 8.150 nan 0.000 0.443 86 L N 0.082 121.420 121.223 0.190 0.000 2.462 86 L HA 0.455 4.797 4.340 0.004 0.000 0.272 86 L C 1.180 178.151 176.870 0.168 0.000 1.166 86 L CA 1.363 56.307 54.840 0.173 0.000 0.880 86 L CB 0.035 42.158 42.059 0.108 0.000 1.142 86 L HN 0.919 nan 8.230 nan 0.000 0.473 87 G N 2.627 111.527 108.800 0.168 0.000 2.143 87 G HA2 -0.324 3.638 3.960 0.004 0.000 0.248 87 G HA3 -0.324 3.638 3.960 0.004 0.000 0.248 87 G C 1.031 176.023 174.900 0.154 0.000 0.991 87 G CA 0.559 45.740 45.100 0.135 0.000 0.689 87 G HN 0.727 nan 8.290 nan 0.000 0.522 88 S N -0.159 115.677 115.700 0.226 0.000 2.382 88 S HA 0.327 4.799 4.470 0.004 0.000 0.228 88 S C 2.043 176.746 174.600 0.172 0.000 1.027 88 S CA 1.705 60.037 58.200 0.220 0.000 0.991 88 S CB -0.420 62.990 63.200 0.350 0.000 0.823 88 S HN 2.394 nan 8.310 nan 0.000 0.469 89 G N 1.267 110.169 108.800 0.171 0.000 2.796 89 G HA2 -0.191 3.771 3.960 0.004 0.000 0.226 89 G HA3 -0.191 3.771 3.960 0.004 0.000 0.226 89 G C -0.527 174.473 174.900 0.167 0.000 1.381 89 G CA -0.262 44.911 45.100 0.122 0.000 0.867 89 G HN 0.209 nan 8.290 nan 0.000 0.552 90 D N -0.757 119.699 120.400 0.094 0.000 2.751 90 D HA -0.085 4.557 4.640 0.004 0.000 0.233 90 D C 1.785 178.035 176.300 -0.083 0.000 1.149 90 D CA 3.334 57.374 54.000 0.066 0.000 0.682 90 D CB -1.367 39.545 40.800 0.186 0.000 1.068 90 D HN 2.436 nan 8.370 nan 0.000 0.429 91 G N -1.651 107.074 108.800 -0.125 0.000 2.184 91 G HA2 -0.341 3.621 3.960 0.004 0.000 0.264 91 G HA3 -0.341 3.621 3.960 0.004 0.000 0.264 91 G C 0.153 174.791 174.900 -0.437 0.000 0.975 91 G CA 0.368 45.299 45.100 -0.282 0.000 0.642 91 G HN 0.348 nan 8.290 nan 0.000 0.536 92 W N 0.118 121.260 121.300 -0.262 0.000 2.287 92 W HA 0.531 5.192 4.660 0.003 0.000 0.313 92 W C 0.919 177.252 176.519 -0.310 0.000 1.267 92 W CA 0.231 57.264 57.345 -0.519 0.000 1.201 92 W CB -0.051 29.137 29.460 -0.453 0.000 1.196 92 W HN 0.329 nan 8.180 nan 0.000 0.536 93 W N 2.085 123.518 121.300 0.223 0.000 5.538 93 W HA -0.299 4.362 4.660 0.002 0.000 0.377 93 W C 1.140 177.709 176.519 0.082 0.000 1.406 93 W CA 0.151 57.591 57.345 0.159 0.000 0.940 93 W CB -1.444 28.164 29.460 0.247 0.000 2.536 93 W HN 0.468 nan 8.180 nan 0.000 1.504 94 E N 0.606 120.879 120.200 0.121 0.000 2.268 94 E HA -0.154 4.198 4.350 0.004 0.000 0.195 94 E C 1.521 178.166 176.600 0.075 0.000 0.995 94 E CA 1.346 57.788 56.400 0.071 0.000 0.836 94 E CB -0.035 29.655 29.700 -0.016 0.000 0.763 94 E HN 0.615 nan 8.360 nan 0.000 0.491 95 E N 0.999 121.251 120.200 0.085 0.000 2.479 95 E HA -0.016 4.337 4.350 0.004 0.000 0.193 95 E C 0.325 176.975 176.600 0.084 0.000 1.049 95 E CA -0.109 56.328 56.400 0.062 0.000 0.870 95 E CB 0.240 29.956 29.700 0.027 0.000 0.944 95 E HN 0.048 nan 8.360 nan 0.000 0.492 96 E N 1.213 121.495 120.200 0.137 0.000 2.398 96 E HA -0.031 4.321 4.350 0.004 0.000 0.263 96 E C 0.817 177.471 176.600 0.091 0.000 1.046 96 E CA 0.479 56.954 56.400 0.126 0.000 0.908 96 E CB 0.839 30.646 29.700 0.177 0.000 0.963 96 E HN 0.080 nan 8.360 nan 0.000 0.431 97 T N -0.384 114.213 114.554 0.071 0.000 2.969 97 T HA 0.149 4.501 4.350 0.004 0.000 0.258 97 T C 0.009 174.739 174.700 0.051 0.000 0.962 97 T CA -0.200 61.934 62.100 0.057 0.000 0.903 97 T CB 0.104 68.999 68.868 0.045 0.000 1.177 97 T HN 0.323 nan 8.240 nan 0.000 0.511 98 D N 2.499 122.929 120.400 0.051 0.000 2.280 98 D HA 0.414 5.056 4.640 0.004 0.000 0.236 98 D C -1.907 174.416 176.300 0.038 0.000 1.082 98 D CA -2.629 51.396 54.000 0.041 0.000 0.834 98 D CB 2.190 43.013 40.800 0.038 0.000 1.100 98 D HN -0.093 nan 8.370 nan 0.000 0.486 99 P HA 0.042 nan 4.420 nan 0.000 0.222 99 P C 1.175 178.485 177.300 0.016 0.000 1.147 99 P CA 0.659 63.777 63.100 0.031 0.000 0.790 99 P CB 0.282 32.000 31.700 0.029 0.000 0.780 100 G N -0.654 108.154 108.800 0.013 0.000 2.848 100 G HA2 0.020 3.982 3.960 0.004 0.000 0.208 100 G HA3 0.020 3.982 3.960 0.004 0.000 0.208 100 G C 0.310 175.195 174.900 -0.026 0.000 1.152 100 G CA -0.024 45.077 45.100 0.002 0.000 0.789 100 G HN 0.164 nan 8.290 nan 0.000 0.531 101 V N 2.241 122.136 119.914 -0.033 0.000 2.455 101 V HA 0.326 4.449 4.120 0.004 0.000 0.273 101 V C -0.072 175.926 176.094 -0.160 0.000 1.045 101 V CA -0.494 61.757 62.300 -0.082 0.000 0.976 101 V CB 0.871 32.662 31.823 -0.053 0.000 0.993 101 V HN 0.166 nan 8.190 nan 0.000 0.475 102 R N 3.517 123.868 120.500 -0.249 0.000 2.393 102 R HA 0.594 4.936 4.340 0.004 0.000 0.310 102 R C 0.255 176.226 176.300 -0.549 0.000 0.968 102 R CA -0.356 55.518 56.100 -0.376 0.000 0.867 102 R CB 1.838 31.938 30.300 -0.334 0.000 1.124 102 R HN 0.821 nan 8.270 nan 0.000 0.450 103 G N 2.223 110.416 108.800 -1.012 0.000 2.437 103 G HA2 0.613 4.575 3.960 0.004 0.000 0.319 103 G HA3 0.613 4.575 3.960 0.004 0.000 0.319 103 G C -0.075 174.268 174.900 -0.928 0.000 1.158 103 G CA -0.681 43.703 45.100 -1.193 0.000 0.899 103 G HN 0.589 nan 8.290 nan 0.000 0.502 104 I N -1.314 119.019 120.570 -0.394 0.000 2.569 104 I HA 0.650 4.822 4.170 0.004 0.000 0.296 104 I C -1.644 174.519 176.117 0.076 0.000 1.028 104 I CA -1.089 60.136 61.300 -0.126 0.000 1.082 104 I CB 2.777 40.708 38.000 -0.116 0.000 1.264 104 I HN 0.268 nan 8.210 nan 0.000 0.429 105 D N 5.879 126.373 120.400 0.157 0.000 2.462 105 D HA 0.374 5.016 4.640 0.004 0.000 0.245 105 D C -0.136 176.252 176.300 0.147 0.000 1.122 105 D CA -0.418 53.692 54.000 0.184 0.000 0.864 105 D CB 1.570 42.503 40.800 0.223 0.000 1.098 105 D HN 0.721 nan 8.370 nan 0.000 0.541 106 L N 2.709 124.013 121.223 0.135 0.000 2.700 106 L HA 0.052 4.394 4.340 0.004 0.000 0.234 106 L C 2.147 179.082 176.870 0.108 0.000 1.156 106 L CA 0.019 54.922 54.840 0.104 0.000 0.946 106 L CB -0.056 42.054 42.059 0.085 0.000 1.216 106 L HN 0.352 nan 8.230 nan 0.000 0.493 107 S N 0.511 116.294 115.700 0.138 0.000 2.402 107 S HA -0.173 4.299 4.470 0.004 0.000 0.233 107 S C 1.482 176.152 174.600 0.116 0.000 1.030 107 S CA 1.124 59.398 58.200 0.123 0.000 1.003 107 S CB -0.319 62.960 63.200 0.132 0.000 0.813 107 S HN 0.531 nan 8.310 nan 0.000 0.477 108 L N 0.627 121.952 121.223 0.170 0.000 2.818 108 L HA 0.459 4.801 4.340 0.004 0.000 0.243 108 L C 2.168 179.096 176.870 0.098 0.000 1.185 108 L CA 0.273 55.211 54.840 0.163 0.000 0.988 108 L CB -0.139 42.089 42.059 0.280 0.000 1.292 108 L HN 0.379 nan 8.230 nan 0.000 0.519 109 A N -0.012 122.837 122.820 0.048 0.000 2.209 109 A HA -0.096 4.226 4.320 0.004 0.000 0.212 109 A C 1.366 178.884 177.584 -0.110 0.000 1.158 109 A CA 1.101 53.128 52.037 -0.016 0.000 0.742 109 A CB -0.343 18.649 19.000 -0.014 0.000 0.790 109 A HN 0.418 nan 8.150 nan 0.000 0.472 110 N N -0.987 117.633 118.700 -0.133 0.000 2.497 110 N HA 0.393 5.135 4.740 0.004 0.000 0.284 110 N C 0.780 176.112 175.510 -0.297 0.000 1.459 110 N CA 0.543 53.464 53.050 -0.214 0.000 0.899 110 N CB 0.174 38.576 38.487 -0.142 0.000 1.316 110 N HN 0.146 nan 8.380 nan 0.000 0.500 111 A N -0.640 121.950 122.820 -0.384 0.000 2.121 111 A HA -0.069 4.253 4.320 0.004 0.000 0.218 111 A C 2.006 179.248 177.584 -0.570 0.000 1.154 111 A CA 1.373 53.218 52.037 -0.319 0.000 0.679 111 A CB -0.488 18.473 19.000 -0.064 0.000 0.795 111 A HN 0.444 nan 8.150 nan 0.000 0.458 112 S N -1.565 113.504 115.700 -1.052 0.000 2.555 112 S HA -0.041 4.431 4.470 0.004 0.000 0.230 112 S C 0.614 175.014 174.600 -0.333 0.000 0.978 112 S CA 0.758 58.403 58.200 -0.925 0.000 0.934 112 S CB -0.173 62.497 63.200 -0.882 0.000 0.766 112 S HN 0.485 nan 8.310 nan 0.000 0.533 113 Q N -0.017 119.622 119.800 -0.267 0.000 2.463 113 Q HA -0.108 4.234 4.340 0.004 0.000 0.299 113 Q C -0.652 175.280 176.000 -0.113 0.000 1.353 113 Q CA 0.263 55.979 55.803 -0.144 0.000 0.828 113 Q CB -2.445 26.241 28.738 -0.087 0.000 1.157 113 Q HN 0.547 nan 8.270 nan 0.000 0.436 114 L N -0.275 120.868 121.223 -0.134 0.000 2.506 114 L HA 0.098 4.440 4.340 0.004 0.000 0.281 114 L C 1.916 178.745 176.870 -0.068 0.000 1.228 114 L CA 1.941 56.726 54.840 -0.091 0.000 0.850 114 L CB 0.351 42.351 42.059 -0.098 0.000 1.110 114 L HN 0.412 nan 8.230 nan 0.000 0.496 115 G N 2.687 111.458 108.800 -0.048 0.000 2.776 115 G HA2 -0.023 3.939 3.960 0.004 0.000 0.209 115 G HA3 -0.023 3.939 3.960 0.004 0.000 0.209 115 G C 0.330 175.208 174.900 -0.037 0.000 1.145 115 G CA 0.288 45.366 45.100 -0.037 0.000 0.791 115 G HN 0.441 nan 8.290 nan 0.000 0.530 116 K N 0.109 120.483 120.400 -0.044 0.000 2.525 116 K HA 0.401 4.724 4.320 0.004 0.000 0.254 116 K C -0.291 176.276 176.600 -0.054 0.000 0.934 116 K CA -0.713 55.549 56.287 -0.042 0.000 0.802 116 K CB 1.895 34.375 32.500 -0.034 0.000 1.295 116 K HN 0.021 nan 8.250 nan 0.000 0.433 117 G N 1.919 110.686 108.800 -0.056 0.000 2.467 117 G HA2 0.408 4.370 3.960 0.004 0.000 0.257 117 G HA3 0.408 4.370 3.960 0.004 0.000 0.257 117 G C -0.001 174.862 174.900 -0.061 0.000 1.227 117 G CA -0.726 44.334 45.100 -0.066 0.000 0.835 117 G HN 0.407 nan 8.290 nan 0.000 0.556 118 L N 2.702 123.886 121.223 -0.065 0.000 2.369 118 L HA 0.353 4.695 4.340 0.004 0.000 0.279 118 L C 1.374 178.205 176.870 -0.065 0.000 1.108 118 L CA -0.515 54.292 54.840 -0.055 0.000 0.852 118 L CB 0.639 42.668 42.059 -0.051 0.000 1.169 118 L HN 0.690 nan 8.230 nan 0.000 0.452 119 G N 1.174 109.937 108.800 -0.061 0.000 2.964 119 G HA2 -0.065 3.897 3.960 0.004 0.000 0.191 119 G HA3 -0.065 3.897 3.960 0.004 0.000 0.191 119 G C 1.213 176.065 174.900 -0.080 0.000 1.978 119 G CA 0.713 45.763 45.100 -0.083 0.000 0.861 119 G HN 0.592 nan 8.290 nan 0.000 0.584 120 T N -0.571 113.948 114.554 -0.057 0.000 2.995 120 T HA 0.023 4.376 4.350 0.004 0.000 0.269 120 T C 2.107 176.809 174.700 0.003 0.000 1.091 120 T CA 1.744 63.828 62.100 -0.026 0.000 1.128 120 T CB -0.241 68.627 68.868 -0.000 0.000 0.891 120 T HN 0.297 nan 8.240 nan 0.000 0.492 121 K N 0.324 120.720 120.400 -0.007 0.000 2.032 121 K HA 0.015 4.337 4.320 0.004 0.000 0.209 121 K C 2.243 178.841 176.600 -0.002 0.000 1.048 121 K CA 1.480 57.768 56.287 0.001 0.000 0.927 121 K CB -0.432 32.064 32.500 -0.007 0.000 0.712 121 K HN 0.333 nan 8.250 nan 0.000 0.441 122 L N 1.093 122.303 121.223 -0.021 0.000 2.017 122 L HA -0.197 4.145 4.340 0.004 0.000 0.208 122 L C 2.124 178.984 176.870 -0.016 0.000 1.073 122 L CA 1.497 56.319 54.840 -0.030 0.000 0.745 122 L CB -0.293 41.737 42.059 -0.048 0.000 0.894 122 L HN 0.024 nan 8.230 nan 0.000 0.432 123 V N 0.271 120.189 119.914 0.006 0.000 2.343 123 V HA -0.287 3.835 4.120 0.004 0.000 0.247 123 V C 2.689 178.846 176.094 0.105 0.000 1.051 123 V CA 1.893 64.241 62.300 0.080 0.000 1.036 123 V CB -0.772 31.134 31.823 0.139 0.000 0.654 123 V HN 0.475 nan 8.190 nan 0.000 0.451 124 R N 0.149 120.703 120.500 0.091 0.000 2.081 124 R HA -0.116 4.226 4.340 0.004 0.000 0.235 124 R C 2.438 178.773 176.300 0.057 0.000 1.131 124 R CA 1.500 57.662 56.100 0.102 0.000 0.960 124 R CB -0.584 29.776 30.300 0.099 0.000 0.856 124 R HN 0.544 nan 8.270 nan 0.000 0.436 125 A N 1.034 123.863 122.820 0.015 0.000 1.930 125 A HA -0.129 4.193 4.320 0.004 0.000 0.217 125 A C 2.026 179.556 177.584 -0.090 0.000 1.175 125 A CA 0.889 52.913 52.037 -0.021 0.000 0.627 125 A CB -0.306 18.676 19.000 -0.029 0.000 0.815 125 A HN 0.181 nan 8.150 nan 0.000 0.443 126 L N -0.103 121.050 121.223 -0.117 0.000 2.044 126 L HA -0.055 4.287 4.340 0.004 0.000 0.205 126 L C 2.434 179.158 176.870 -0.243 0.000 1.075 126 L CA 1.743 56.446 54.840 -0.228 0.000 0.747 126 L CB -0.775 41.152 42.059 -0.221 0.000 0.903 126 L HN 0.155 nan 8.230 nan 0.000 0.435 127 V N -0.054 119.758 119.914 -0.170 0.000 2.278 127 V HA -0.384 3.738 4.120 0.004 0.000 0.251 127 V C 2.603 178.454 176.094 -0.404 0.000 1.062 127 V CA 2.268 64.382 62.300 -0.310 0.000 1.038 127 V CB -0.685 31.042 31.823 -0.160 0.000 0.646 127 V HN 0.520 nan 8.190 nan 0.000 0.447 128 E N -0.659 119.430 120.200 -0.184 0.000 2.051 128 E HA -0.257 4.095 4.350 0.004 0.000 0.192 128 E C 2.139 178.686 176.600 -0.088 0.000 0.991 128 E CA 1.527 57.891 56.400 -0.060 0.000 0.799 128 E CB -0.211 29.548 29.700 0.099 0.000 0.748 128 E HN 0.437 nan 8.360 nan 0.000 0.449 129 L N 0.927 122.072 121.223 -0.131 0.000 2.012 129 L HA -0.190 4.152 4.340 0.004 0.000 0.210 129 L C 2.041 178.815 176.870 -0.161 0.000 1.073 129 L CA 1.604 56.365 54.840 -0.131 0.000 0.748 129 L CB -0.419 41.523 42.059 -0.195 0.000 0.891 129 L HN 0.145 nan 8.230 nan 0.000 0.431 130 L N -1.807 119.244 121.223 -0.287 0.000 2.046 130 L HA -0.198 4.144 4.340 0.004 0.000 0.208 130 L C 2.278 178.958 176.870 -0.318 0.000 1.077 130 L CA 0.994 55.634 54.840 -0.333 0.000 0.747 130 L CB -0.576 41.190 42.059 -0.488 0.000 0.896 130 L HN 0.184 nan 8.230 nan 0.000 0.432 131 F N 0.304 120.088 119.950 -0.276 0.000 2.641 131 F HA -0.130 4.399 4.527 0.005 0.000 0.298 131 F C 2.092 177.827 175.800 -0.107 0.000 1.146 131 F CA 0.581 58.431 58.000 -0.250 0.000 1.464 131 F CB -0.941 37.769 39.000 -0.483 0.000 1.101 131 F HN 0.133 nan 8.300 nan 0.000 0.585 132 N N -0.094 118.640 118.700 0.057 0.000 2.309 132 N HA -0.144 4.598 4.740 0.004 0.000 0.182 132 N C 0.327 175.866 175.510 0.049 0.000 1.018 132 N CA 0.684 53.770 53.050 0.060 0.000 0.876 132 N CB -0.295 38.212 38.487 0.033 0.000 0.972 132 N HN 0.058 nan 8.380 nan 0.000 0.434 133 D N 0.377 120.795 120.400 0.029 0.000 2.336 133 D HA 0.069 4.711 4.640 0.004 0.000 0.249 133 D C -1.747 174.581 176.300 0.047 0.000 1.213 133 D CA -2.077 51.938 54.000 0.026 0.000 0.870 133 D CB 1.174 41.976 40.800 0.003 0.000 1.076 133 D HN 0.128 nan 8.370 nan 0.000 0.483 134 P HA -0.104 nan 4.420 nan 0.000 0.225 134 P C 0.647 177.975 177.300 0.048 0.000 1.148 134 P CA 0.604 63.735 63.100 0.052 0.000 0.779 134 P CB 0.527 32.249 31.700 0.037 0.000 0.780 135 E N -0.337 119.884 120.200 0.035 0.000 2.427 135 E HA 0.033 4.386 4.350 0.004 0.000 0.196 135 E C 0.508 177.126 176.600 0.030 0.000 1.028 135 E CA 0.112 56.529 56.400 0.028 0.000 0.864 135 E CB -0.238 29.472 29.700 0.017 0.000 0.813 135 E HN 0.153 nan 8.360 nan 0.000 0.514 136 V N 2.267 122.206 119.914 0.041 0.000 2.432 136 V HA 0.037 4.159 4.120 0.004 0.000 0.271 136 V C 1.537 177.717 176.094 0.144 0.000 1.046 136 V CA 0.582 62.899 62.300 0.030 0.000 0.945 136 V CB 1.240 33.020 31.823 -0.072 0.000 0.992 136 V HN 0.241 nan 8.190 nan 0.000 0.471 137 T N 1.343 115.963 114.554 0.109 0.000 3.023 137 T HA 0.257 4.610 4.350 0.004 0.000 0.249 137 T C 0.432 175.259 174.700 0.212 0.000 1.050 137 T CA 0.027 62.212 62.100 0.141 0.000 1.088 137 T CB 0.346 69.253 68.868 0.065 0.000 0.946 137 T HN 0.513 nan 8.240 nan 0.000 0.480 138 K N 0.321 120.804 120.400 0.138 0.000 2.589 138 K HA 0.494 4.816 4.320 0.004 0.000 0.265 138 K C -2.074 174.456 176.600 -0.117 0.000 0.935 138 K CA -0.937 55.400 56.287 0.083 0.000 0.850 138 K CB 1.652 34.173 32.500 0.036 0.000 1.372 138 K HN 0.003 nan 8.250 nan 0.000 0.420 139 I N 3.747 124.205 120.570 -0.186 0.000 2.412 139 I HA 0.314 4.486 4.170 0.004 0.000 0.296 139 I C -0.116 175.950 176.117 -0.086 0.000 0.987 139 I CA -0.467 60.688 61.300 -0.242 0.000 1.180 139 I CB 1.318 39.142 38.000 -0.292 0.000 1.340 139 I HN 0.736 nan 8.210 nan 0.000 0.455 140 Q N 3.183 122.870 119.800 -0.189 0.000 2.399 140 Q HA 0.805 5.147 4.340 0.004 0.000 0.276 140 Q C -1.025 174.748 176.000 -0.379 0.000 1.098 140 Q CA -0.740 54.878 55.803 -0.307 0.000 0.827 140 Q CB 2.882 31.353 28.738 -0.446 0.000 1.386 140 Q HN 0.581 nan 8.270 nan 0.000 0.443 141 T N 0.328 114.552 114.554 -0.550 0.000 2.868 141 T HA 0.349 4.701 4.350 0.004 0.000 0.306 141 T C -1.988 172.495 174.700 -0.362 0.000 1.224 141 T CA -0.514 61.241 62.100 -0.575 0.000 1.012 141 T CB 1.513 69.660 68.868 -1.200 0.000 1.221 141 T HN 0.830 nan 8.240 nan 0.000 0.499 142 D N 2.721 123.076 120.400 -0.076 0.000 2.656 142 D HA 0.296 4.938 4.640 0.004 0.000 0.303 142 D C -2.482 173.915 176.300 0.162 0.000 1.199 142 D CA -1.201 52.911 54.000 0.188 0.000 0.797 142 D CB 0.623 41.789 40.800 0.611 0.000 1.170 142 D HN 0.350 nan 8.370 nan 0.000 0.509 143 P HA 0.048 nan 4.420 nan 0.000 0.272 143 P C 0.399 177.783 177.300 0.141 0.000 1.230 143 P CA -0.265 62.927 63.100 0.154 0.000 0.788 143 P CB 1.039 32.873 31.700 0.222 0.000 0.949 144 S N 1.736 117.512 115.700 0.126 0.000 2.558 144 S HA 0.053 4.525 4.470 0.004 0.000 0.288 144 S C -1.335 173.318 174.600 0.088 0.000 1.318 144 S CA -0.879 57.380 58.200 0.099 0.000 1.056 144 S CB -0.412 62.836 63.200 0.080 0.000 0.853 144 S HN 0.265 nan 8.310 nan 0.000 0.505 145 P HA -0.081 nan 4.420 nan 0.000 0.219 145 P C 1.270 178.603 177.300 0.056 0.000 1.146 145 P CA 1.178 64.318 63.100 0.066 0.000 0.808 145 P CB -0.059 31.672 31.700 0.053 0.000 0.779 146 S N -2.822 112.908 115.700 0.050 0.000 2.562 146 S HA 0.046 4.518 4.470 0.004 0.000 0.221 146 S C 1.008 175.637 174.600 0.048 0.000 0.975 146 S CA 0.081 58.308 58.200 0.044 0.000 0.918 146 S CB -0.861 62.363 63.200 0.039 0.000 0.772 146 S HN -0.000 nan 8.310 nan 0.000 0.531 147 N N 2.089 120.823 118.700 0.057 0.000 2.968 147 N HA 0.360 5.102 4.740 0.004 0.000 0.271 147 N C 0.599 176.138 175.510 0.049 0.000 1.174 147 N CA -0.043 53.039 53.050 0.054 0.000 1.096 147 N CB 0.516 39.041 38.487 0.064 0.000 1.403 147 N HN 0.393 nan 8.380 nan 0.000 0.522 148 L N 0.491 121.737 121.223 0.038 0.000 2.156 148 L HA -0.050 4.293 4.340 0.004 0.000 0.208 148 L C 2.112 178.995 176.870 0.022 0.000 1.095 148 L CA 0.929 55.790 54.840 0.035 0.000 0.770 148 L CB 0.007 42.085 42.059 0.031 0.000 0.914 148 L HN 0.290 nan 8.230 nan 0.000 0.439 149 R N 0.049 120.553 120.500 0.006 0.000 2.075 149 R HA -0.093 4.249 4.340 0.004 0.000 0.232 149 R C 2.457 178.725 176.300 -0.054 0.000 1.126 149 R CA 1.384 57.473 56.100 -0.018 0.000 0.963 149 R CB -0.432 29.854 30.300 -0.022 0.000 0.858 149 R HN 0.325 nan 8.270 nan 0.000 0.435 150 A N 0.778 123.565 122.820 -0.055 0.000 1.898 150 A HA -0.096 4.226 4.320 0.004 0.000 0.216 150 A C 2.116 179.632 177.584 -0.113 0.000 1.181 150 A CA 1.061 53.003 52.037 -0.158 0.000 0.620 150 A CB -0.439 18.510 19.000 -0.085 0.000 0.819 150 A HN 0.180 nan 8.150 nan 0.000 0.442 151 I N -0.925 119.683 120.570 0.065 0.000 2.163 151 I HA -0.287 3.885 4.170 0.004 0.000 0.243 151 I C 2.694 178.871 176.117 0.100 0.000 1.085 151 I CA 1.850 63.239 61.300 0.149 0.000 1.347 151 I CB -0.246 37.820 38.000 0.110 0.000 1.044 151 I HN 0.286 nan 8.210 nan 0.000 0.408 152 R N 0.664 121.188 120.500 0.040 0.000 2.091 152 R HA -0.169 4.173 4.340 0.004 0.000 0.238 152 R C 2.320 178.626 176.300 0.009 0.000 1.136 152 R CA 1.959 58.077 56.100 0.030 0.000 0.959 152 R CB -1.028 29.280 30.300 0.013 0.000 0.856 152 R HN 0.384 nan 8.270 nan 0.000 0.437 153 C N -0.384 118.872 119.300 -0.073 0.000 2.413 153 C HA -0.094 4.368 4.460 0.004 0.000 0.276 153 C C 2.314 177.264 174.990 -0.066 0.000 1.248 153 C CA 0.685 59.628 59.018 -0.124 0.000 1.742 153 C CB -1.131 26.445 27.740 -0.273 0.000 2.017 153 C HN 0.499 nan 8.230 nan 0.000 0.481 154 Y N 1.296 121.591 120.300 -0.008 0.000 2.181 154 Y HA -0.158 4.393 4.550 0.003 0.000 0.288 154 Y C 2.401 178.421 175.900 0.200 0.000 1.146 154 Y CA 1.613 59.717 58.100 0.007 0.000 1.164 154 Y CB -0.922 37.381 38.460 -0.262 0.000 0.982 154 Y HN 0.466 nan 8.280 nan 0.000 0.515 155 E N 0.184 120.548 120.200 0.273 0.000 2.058 155 E HA -0.214 4.138 4.350 0.004 0.000 0.194 155 E C 2.049 178.745 176.600 0.160 0.000 0.997 155 E CA 1.315 57.839 56.400 0.207 0.000 0.801 155 E CB -0.206 29.574 29.700 0.134 0.000 0.746 155 E HN 0.444 nan 8.360 nan 0.000 0.450 156 K N 0.291 120.763 120.400 0.119 0.000 2.211 156 K HA -0.099 4.223 4.320 0.004 0.000 0.204 156 K C 1.884 178.550 176.600 0.111 0.000 1.047 156 K CA 1.031 57.369 56.287 0.086 0.000 0.935 156 K CB -0.035 32.494 32.500 0.049 0.000 0.728 156 K HN 0.050 nan 8.250 nan 0.000 0.452 157 A N 0.155 123.083 122.820 0.180 0.000 2.251 157 A HA 0.209 4.531 4.320 0.004 0.000 0.209 157 A C 1.314 179.018 177.584 0.200 0.000 1.187 157 A CA 0.851 53.019 52.037 0.217 0.000 0.823 157 A CB -0.058 19.129 19.000 0.311 0.000 0.846 157 A HN 0.412 nan 8.150 nan 0.000 0.486 158 G N -2.140 106.760 108.800 0.166 0.000 2.179 158 G HA2 -0.200 3.762 3.960 0.004 0.000 0.220 158 G HA3 -0.200 3.762 3.960 0.004 0.000 0.220 158 G C -0.028 174.859 174.900 -0.022 0.000 0.990 158 G CA -0.161 44.972 45.100 0.056 0.000 0.646 158 G HN 0.277 nan 8.290 nan 0.000 0.517 159 F N 1.130 121.124 119.950 0.074 0.000 2.389 159 F HA 0.618 5.148 4.527 0.004 0.000 0.337 159 F C 0.926 176.737 175.800 0.018 0.000 1.112 159 F CA -0.016 57.999 58.000 0.025 0.000 1.192 159 F CB 1.026 40.027 39.000 0.002 0.000 1.185 159 F HN 0.032 nan 8.300 nan 0.000 0.552 160 E N 1.784 122.087 120.200 0.171 0.000 2.210 160 E HA 0.259 4.611 4.350 0.004 0.000 0.266 160 E C -0.728 175.924 176.600 0.087 0.000 0.883 160 E CA -1.067 55.394 56.400 0.102 0.000 0.761 160 E CB 1.443 31.176 29.700 0.054 0.000 1.156 160 E HN 0.457 nan 8.360 nan 0.000 0.412 161 R N 2.405 122.955 120.500 0.084 0.000 2.489 161 R HA -0.007 4.335 4.340 0.004 0.000 0.287 161 R C 0.506 176.857 176.300 0.085 0.000 1.053 161 R CA 0.497 56.642 56.100 0.075 0.000 1.036 161 R CB 0.497 30.844 30.300 0.078 0.000 0.966 161 R HN 0.546 nan 8.270 nan 0.000 0.432 162 Q N 2.156 122.027 119.800 0.117 0.000 2.281 162 Q HA 0.222 4.564 4.340 0.004 0.000 0.215 162 Q C 0.594 176.692 176.000 0.164 0.000 0.867 162 Q CA 0.602 56.502 55.803 0.162 0.000 0.940 162 Q CB 1.724 30.626 28.738 0.274 0.000 1.111 162 Q HN 0.973 nan 8.270 nan 0.000 0.513 163 G N 0.274 109.169 108.800 0.157 0.000 2.316 163 G HA2 -0.090 3.872 3.960 0.004 0.000 0.349 163 G HA3 -0.090 3.872 3.960 0.004 0.000 0.349 163 G C -1.088 173.907 174.900 0.158 0.000 1.274 163 G CA -0.754 44.425 45.100 0.131 0.000 1.018 163 G HN -0.054 nan 8.290 nan 0.000 0.486 164 T N 0.449 115.074 114.554 0.118 0.000 2.797 164 T HA 0.710 5.062 4.350 0.004 0.000 0.279 164 T C 0.221 174.976 174.700 0.092 0.000 0.991 164 T CA 0.204 62.372 62.100 0.113 0.000 0.979 164 T CB 1.320 70.232 68.868 0.073 0.000 0.943 164 T HN 1.798 nan 8.240 nan 0.000 0.444 165 V N 0.867 120.846 119.914 0.107 0.000 2.914 165 V HA 0.770 4.892 4.120 0.004 0.000 0.314 165 V C -0.122 175.975 176.094 0.004 0.000 1.084 165 V CA -0.867 61.464 62.300 0.051 0.000 0.963 165 V CB 1.892 33.755 31.823 0.067 0.000 1.025 165 V HN 0.757 nan 8.190 nan 0.000 0.432 166 T N 3.549 118.064 114.554 -0.064 0.000 2.749 166 T HA 0.572 4.924 4.350 0.004 0.000 0.295 166 T C 0.369 174.921 174.700 -0.247 0.000 0.936 166 T CA 0.338 62.362 62.100 -0.127 0.000 1.060 166 T CB 0.582 69.375 68.868 -0.125 0.000 0.904 166 T HN 1.239 nan 8.240 nan 0.000 0.500 167 T N 1.030 115.391 114.554 -0.322 0.000 2.938 167 T HA 0.491 4.843 4.350 0.004 0.000 0.285 167 T C -1.998 172.270 174.700 -0.721 0.000 1.028 167 T CA -2.233 59.482 62.100 -0.643 0.000 1.005 167 T CB 1.292 69.809 68.868 -0.584 0.000 1.157 167 T HN 0.074 nan 8.240 nan 0.000 0.550 168 P HA 0.049 nan 4.420 nan 0.000 0.221 168 P C 0.428 177.465 177.300 -0.439 0.000 1.145 168 P CA 0.816 63.432 63.100 -0.807 0.000 0.795 168 P CB 0.012 31.070 31.700 -1.069 0.000 0.775 169 D N -1.223 118.962 120.400 -0.358 0.000 2.328 169 D HA 0.284 4.926 4.640 0.004 0.000 0.221 169 D C 1.232 177.488 176.300 -0.073 0.000 1.072 169 D CA 0.626 54.594 54.000 -0.054 0.000 0.850 169 D CB 0.093 41.012 40.800 0.199 0.000 0.922 169 D HN 0.085 nan 8.370 nan 0.000 0.516 170 G N 1.016 109.727 108.800 -0.148 0.000 2.483 170 G HA2 -0.145 3.818 3.960 0.004 0.000 0.521 170 G HA3 -0.145 3.818 3.960 0.004 0.000 0.521 170 G C -2.734 172.123 174.900 -0.073 0.000 1.278 170 G CA -1.148 43.890 45.100 -0.103 0.000 0.965 170 G HN -0.090 nan 8.290 nan 0.000 0.504 171 P HA 0.485 nan 4.420 nan 0.000 0.269 171 P C -0.072 177.256 177.300 0.047 0.000 1.209 171 P CA 0.981 64.079 63.100 -0.003 0.000 0.776 171 P CB 1.195 32.895 31.700 0.001 0.000 0.876 172 A N 2.077 124.953 122.820 0.094 0.000 2.572 172 A HA 0.522 4.844 4.320 0.004 0.000 0.295 172 A C -1.112 176.579 177.584 0.179 0.000 1.072 172 A CA -0.672 51.462 52.037 0.160 0.000 0.691 172 A CB 1.316 20.471 19.000 0.257 0.000 1.291 172 A HN 0.264 nan 8.150 nan 0.000 0.404 173 V N 2.032 122.046 119.914 0.166 0.000 2.406 173 V HA 0.222 4.344 4.120 0.004 0.000 0.272 173 V C -0.729 175.478 176.094 0.189 0.000 1.043 173 V CA -0.070 62.325 62.300 0.157 0.000 0.915 173 V CB 0.710 32.598 31.823 0.108 0.000 0.988 173 V HN 0.745 nan 8.190 nan 0.000 0.466 174 Y N 7.066 127.425 120.300 0.097 0.000 2.383 174 Y HA 0.627 5.179 4.550 0.003 0.000 0.344 174 Y C -0.014 175.914 175.900 0.047 0.000 0.986 174 Y CA -0.628 57.529 58.100 0.096 0.000 1.175 174 Y CB 0.883 39.428 38.460 0.143 0.000 1.152 174 Y HN 0.568 nan 8.280 nan 0.000 0.511 175 M N 7.588 126.890 119.600 -0.495 0.000 2.464 175 M HA 0.645 5.128 4.480 0.004 0.000 0.308 175 M C -1.241 174.871 176.300 -0.313 0.000 1.127 175 M CA -1.228 53.890 55.300 -0.303 0.000 0.913 175 M CB 2.182 34.640 32.600 -0.236 0.000 1.689 175 M HN 0.443 nan 8.290 nan 0.000 0.445 176 V N 0.328 120.219 119.914 -0.037 0.000 3.007 176 V HA 0.714 4.837 4.120 0.004 0.000 0.311 176 V C -1.481 174.549 176.094 -0.106 0.000 1.120 176 V CA -0.608 61.667 62.300 -0.041 0.000 0.980 176 V CB 2.110 33.858 31.823 -0.125 0.000 1.033 176 V HN 1.012 nan 8.190 nan 0.000 0.429 177 Q N 2.040 121.645 119.800 -0.325 0.000 2.294 177 Q HA 0.543 4.885 4.340 0.004 0.000 0.264 177 Q C -0.243 175.730 176.000 -0.045 0.000 0.992 177 Q CA -0.329 55.269 55.803 -0.342 0.000 0.747 177 Q CB 1.867 30.132 28.738 -0.788 0.000 1.262 177 Q HN 1.175 nan 8.270 nan 0.000 0.452 178 T N 0.093 114.645 114.554 -0.004 0.000 2.860 178 T HA 0.166 4.518 4.350 0.004 0.000 0.299 178 T C 0.997 175.658 174.700 -0.065 0.000 1.045 178 T CA -0.456 61.667 62.100 0.040 0.000 1.071 178 T CB 1.348 70.211 68.868 -0.008 0.000 0.985 178 T HN 0.813 nan 8.240 nan 0.000 0.537 179 R N 0.300 120.675 120.500 -0.208 0.000 2.091 179 R HA -0.153 4.189 4.340 0.004 0.000 0.238 179 R C 2.490 178.582 176.300 -0.347 0.000 1.136 179 R CA 1.409 57.089 56.100 -0.699 0.000 0.959 179 R CB -0.275 29.789 30.300 -0.392 0.000 0.856 179 R HN 0.738 nan 8.270 nan 0.000 0.437 180 Q N 0.028 119.721 119.800 -0.178 0.000 1.975 180 Q HA -0.177 4.165 4.340 0.004 0.000 0.205 180 Q C 2.110 178.039 176.000 -0.118 0.000 0.990 180 Q CA 1.964 57.694 55.803 -0.123 0.000 0.845 180 Q CB -0.371 28.322 28.738 -0.075 0.000 0.913 180 Q HN 0.466 nan 8.270 nan 0.000 0.420 181 A N 0.661 123.428 122.820 -0.088 0.000 1.884 181 A HA -0.246 4.076 4.320 0.004 0.000 0.219 181 A C 1.936 179.473 177.584 -0.078 0.000 1.197 181 A CA 1.890 53.885 52.037 -0.071 0.000 0.637 181 A CB -1.219 17.751 19.000 -0.049 0.000 0.827 181 A HN 0.509 nan 8.150 nan 0.000 0.450 182 F N -0.308 119.485 119.950 -0.261 0.000 2.202 182 F HA 0.051 4.581 4.527 0.004 0.000 0.301 182 F C 0.684 176.339 175.800 -0.242 0.000 1.082 182 F CA 1.825 59.663 58.000 -0.270 0.000 1.313 182 F CB 0.031 38.747 39.000 -0.475 0.000 1.024 182 F HN 0.540 nan 8.300 nan 0.000 0.495 183 E N 0.000 120.008 120.200 -0.319 0.000 2.725 183 E HA 0.000 4.352 4.350 0.004 0.000 0.291 183 E CA 0.000 56.221 56.400 -0.298 0.000 0.976 183 E CB 0.000 29.497 29.700 -0.339 0.000 0.812 183 E HN 0.000 nan 8.360 nan 0.000 0.440